smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC1=C([O-])C(=O)c2c([O-])c3c(cc2C1=O)oc(C(C)=O)c3[O-] ZINC000013298722 560213838 /nfs/dbraw/zinc/21/38/38/560213838.db2.gz UTQKMDZXMYCSCI-UHFFFAOYSA-N -2 1 318.237 1.842 3 30 in-vitro DDEFML CN(O)C(=O)CO[C@@H](c1ccc(F)cc1F)P(=O)([O-])[O-] ZINC000095552851 185379382 /nfs/dbraw/zinc/37/93/82/185379382.db2.gz LDCYXLKHLKMMGK-SNVBAGLBSA-N -2 1 311.177 1.005 1 30 DDEFML CN(O)C(=O)CO[C@H](c1ccc(F)c(F)c1)P(=O)([O-])[O-] ZINC000095555784 185379650 /nfs/dbraw/zinc/37/96/50/185379650.db2.gz XKRWMTQGABKZDX-JTQLQIEISA-N -2 1 311.177 1.005 1 30 DDEFML CN(O)C(=O)CO[C@H](c1ccc(F)cc1F)P(=O)([O-])[O-] ZINC000095552852 185379205 /nfs/dbraw/zinc/37/92/05/185379205.db2.gz LDCYXLKHLKMMGK-JTQLQIEISA-N -2 1 311.177 1.005 1 30 DDEFML CN(O)C(=O)CO[C@@H](c1ccc(F)c(F)c1)P(=O)([O-])[O-] ZINC000095555783 185379583 /nfs/dbraw/zinc/37/95/83/185379583.db2.gz XKRWMTQGABKZDX-SNVBAGLBSA-N -2 1 311.177 1.005 1 30 DDEFML